Receptor
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PUT E:401;
F:401;
B:403;
D:403;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
88.151 C4 H12 N2 C(CCN...
B3P B:401;
D:401;
Invalid;
Invalid;
none;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
CGQ D:402;
B:402;
Valid;
Valid;
none;
none;
submit data
352.417 C17 H22 N9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TVF 2.42 Å EC: 4.1.1.50 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI ADOMETDC/PROZYME HET IN COMPLEX WITH INHIBITOR CGP 40215 TRYPANOSOMA BRUCEI BRUCEI (STRAIN 927/GUTAT10.1) ADOMETDC CGP40215 DECARBOXYLASE ALLOSTERY PSEUDOENZYME LYASE
Ref.: RELIEF OF AUTOINHIBITION BY CONFORMATIONAL SWITCH E ENZYME ACTIVATION BY A CATALYTICALLY DEAD PARALOG. ELIFE V. 5 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TVF - CGQ C17 H22 N9 c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PUT; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PUT 1 1
2 13D 0.666667 0.8
3 16D 0.636364 0.9
4 N2P 0.636364 0.947368
5 DIA 0.583333 0.9
6 AML 0.5 0.652174
Ligand no: 2; Ligand: CGQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CGQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 5tvf.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ER2 IVA VAL VAL STA ALA STA 0.03809 0.40037 2.80702
2 3DJF BC3 0.03067 0.41065 4.21053
3 2GBB CIT 0.01459 0.40221 4.48718
4 4TQ3 GPP 0.01599 0.40212 6.27063
5 3QKD HI0 0.02473 0.4053 6.62983
6 5A1S FLC 0.005364 0.42789 8.23529
7 4UP3 FAD 0.04931 0.40633 9.41177
8 5CUO COA 0.0145 0.40427 12.9412
9 5TB5 GDP 0.02091 0.40465 14.1176
10 2X1L MET 0.003106 0.40342 16.4706
11 2RHO GSP 0.03302 0.40003 17.6471
12 1GY8 UDP 0.01476 0.40519 18.8235
13 2GU8 796 0.04289 0.42567 35
Pocket No.: 2; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5tvf.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TVF; Ligand: CGQ; Similar sites found: 88
This union binding pocket(no: 3) in the query (biounit: 5tvf.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZJX BOG 0.01225 0.40985 3.52941
2 3E85 BSU 0.02479 0.41193 4.43038
3 5A89 FMN 0.03093 0.4097 4.48718
4 5A89 ADP 0.03093 0.4097 4.48718
5 5MST FUM 0.01258 0.40312 4.70588
6 5DEP UD1 0.02696 0.40394 5.42636
7 3DUW SAH 0.005883 0.42053 5.8296
8 3IES M24 0.003371 0.45145 5.88235
9 3RHJ NAP 0.02166 0.41397 5.88235
10 5FLJ QUE 0.002358 0.44124 5.91398
11 3HVJ 705 0.002031 0.46601 7.05882
12 5TVA COA 0.002699 0.43033 7.05882
13 3DLG GWE 0.04385 0.41387 7.05882
14 3X0D SAH 0.008227 0.41362 7.05882
15 5U98 1KX 0.03316 0.41854 7.07071
16 2GNB MAN 0.02348 0.40602 7.53968
17 2GNM MAN 0.02332 0.40201 7.53968
18 1UYY BGC BGC 0.0004704 0.43603 7.63359
19 2HRL SIA GAL SIA BGC NGA CEQ 0.001385 0.42446 7.87402
20 4L3L 5FI 0.02053 0.40632 7.89474
21 5N5D SAM 0.003798 0.42953 7.9646
22 3L9R L9R 0.01996 0.41478 8.16327
23 3L9R L9Q 0.01821 0.41361 8.16327
24 2AG4 OLA 0.004465 0.46322 8.23529
25 2AG4 LP3 0.005041 0.46266 8.23529
26 1JG3 ADN 0.005555 0.43432 8.23529
27 4LH0 GLV 0.01589 0.4198 8.23529
28 3H0L ADP 0.001808 0.41825 8.23529
29 4GID 0GH 0.03006 0.41741 8.23529
30 1ELI PYC 0.02095 0.41567 8.23529
31 4F7E 0SH 0.03698 0.40302 8.23529
32 2I7N ACO 0.01575 0.4019 8.23529
33 5E72 SAM 0.0102 0.41259 8.30769
34 5FUI APY 0.00001411 0.40653 8.33333
35 3EFS BTN 0.01057 0.40663 8.42105
36 1N07 FMN 0.02878 0.40251 8.58896
37 5THZ SAH 0.01323 0.40382 8.77193
38 4DSU BZI 0.009959 0.41621 8.99471
39 4BLW SAH 0.009038 0.42119 9.34256
40 5L2J 70E 0.0155 0.44062 9.41177
41 5L2J 6UL 0.0147 0.44062 9.41177
42 4C4A SAH 0.006072 0.41987 9.41177
43 4M73 SAH 0.03273 0.40384 9.41177
44 2BVE PH5 0.003112 0.46144 10.084
45 1HXD BTN 0.006588 0.4182 10.1754
46 5LIA 6XN 0.01699 0.43848 10.5882
47 1XCL SAH 0.01001 0.42547 10.5882
48 3NCQ ATP 0.006521 0.4202 10.5882
49 4I54 1C1 0.01473 0.41471 10.5882
50 1P1C SAH 0.01425 0.40718 10.5882
51 3LKJ LKJ 0.006711 0.43288 10.6383
52 4OYA 1VE 0.01552 0.43874 11.0769
53 5JFL NAD 0.002467 0.45165 11.7647
54 3E9I XAH 0.01409 0.4144 11.7647
55 4N1T 2GD 0.02784 0.40324 11.7647
56 5XDT ZI7 0.02118 0.40307 12.2807
57 3JZ4 NAP 0.01986 0.40444 12.3077
58 5J8O 6GZ 0.00738 0.41 12.9032
59 3OV6 MK0 0.01394 0.41589 12.9231
60 4YWV SSN 0.006426 0.43381 12.9412
61 4L2I NAD 0.03824 0.40739 12.9412
62 4L2I FAD 0.02664 0.40739 12.9412
63 1N4W FAD 0.04438 0.4032 12.9412
64 3DMH SAM 0.01579 0.40185 12.9412
65 3DMH GMP 0.02383 0.40185 12.9412
66 2VVM FAD 0.0428 0.40152 12.9412
67 1JQ3 AAT 0.02145 0.41003 12.9825
68 5BW4 SAM 0.005332 0.4261 14.1176
69 1LSH PLD 0.0101 0.42153 14.1176
70 4TWP AXI 0.01088 0.44762 14.7601
71 3Q9T FAY 0.03605 0.40265 15.2941
72 3VZ3 NAP 0.003236 0.44857 16
73 3VZ3 SSN 0.006057 0.43985 16
74 2RKV ZBA 0.007592 0.43601 16.4706
75 2RKV COA 0.006513 0.43596 16.4706
76 5N53 8NB 0.01296 0.40818 16.9231
77 2RCU BUJ 0.02622 0.42127 18.8235
78 1EM6 NBG 0.04049 0.40446 18.8235
79 2O07 MTA 0.02307 0.40255 18.8235
80 2O07 SPD 0.02586 0.40255 18.8235
81 4M38 SAH 0.01199 0.40756 19.0476
82 3A7R LAQ 0.02457 0.40918 21.1765
83 2P1O NLA 0.02537 0.40296 21.25
84 2P1O IHP 0.02537 0.40296 21.25
85 4FZV SAM 0.002766 0.43794 21.7573
86 1T90 NAD 0.01668 0.41322 25.8824
87 1CLU DBG 0.01725 0.42187 31.7647
88 2GU8 796 0.02767 0.42003 35
Pocket No.: 4; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found: 12
This union binding pocket(no: 4) in the query (biounit: 5tvf.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LLO NAA NAA AMI 0.03392 0.40742 1.8315
2 3LOO B4P 0.03665 0.40091 4.70588
3 4Q0L V14 0.0182 0.41647 4.94297
4 4BUZ NAD 0.02454 0.41867 5.88235
5 1S7G NAD 0.008094 0.44839 7.05882
6 3Q2H QHF 0.01579 0.41505 7.05882
7 4I5I NAD 0.027 0.40244 8.23529
8 1PVS 7HP 0.001873 0.43921 11.7021
9 4KXQ APR 0.01873 0.40466 16.6667
10 1ATL 0QI 0.02034 0.41292 16.8317
11 4TTB FMN 0.01563 0.41386 20
12 4CNG SAH 0.01396 0.4238 21.5686
Pocket No.: 5; Query (leader) PDB : 5TVF; Ligand: PUT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5tvf.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5TVF; Ligand: CGQ; Similar sites found: 81
This union binding pocket(no: 6) in the query (biounit: 5tvf.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IAL PR8 0.01691 0.40995 3.52941
2 4RT1 C2E 0.01224 0.408 4.46429
3 4C3Y ANB 0.02235 0.42879 4.70588
4 1OLT SAM 0.01456 0.40812 4.70588
5 2CJU PHX 0.01219 0.40803 4.95868
6 2PNC CLU 0.01447 0.40228 5.26316
7 4HIA FMN 0.04803 0.40013 5.68182
8 3NKS ACJ 0.01058 0.41112 5.88235
9 4WOE ADP 0.02686 0.40269 5.88235
10 1M15 ADP 0.03881 0.40405 5.96491
11 1M15 ARG 0.03881 0.40405 5.96491
12 1U7Z PMT 0.04314 0.4016 6.19469
13 3H2B SAH 0.004618 0.43479 7.05882
14 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.007203 0.41485 7.05882
15 1GQG DCD 0.01511 0.41242 7.05882
16 5H2U 1N1 0.01197 0.40848 7.05882
17 4UUG PXG 0.01755 0.41215 7.38462
18 5BVE 4VG 0.01571 0.44448 8.07018
19 5THY SAH 0.01225 0.41538 8.07018
20 5ALC TIQ 0.0297 0.40442 8.23529
21 3SMA ACO 0.02346 0.40425 8.23529
22 2FY3 CHT 0.03788 0.40354 8.23529
23 2F1K NAP 0.02975 0.40178 8.24373
24 4WCX MET 0.002568 0.43811 8.42105
25 1N07 ADP 0.01825 0.40324 8.58896
26 2FV5 541 0.02452 0.41121 9.1954
27 1ZMD FAD 0.0411 0.41191 9.41177
28 2RDE C2E 0.009546 0.40893 9.41177
29 2DFV NAD 0.03426 0.40119 9.41177
30 1C1X HFA 0.008429 0.41155 9.47368
31 1BW9 PPY 0.01085 0.40847 9.47368
32 4CE5 PDG 0.03127 0.40066 10.1538
33 5KVA SAM 0.002557 0.45128 10.5882
34 3GRU AMP 0.004298 0.44163 10.5882
35 3EFV NAD 0.00782 0.43574 10.5882
36 1I9G SAM 0.01073 0.41826 10.5882
37 5DX0 SFG 0.0199 0.41078 10.5882
38 1U6R ADP 0.01813 0.40154 10.5882
39 5DWQ SFG 0.02839 0.40145 10.5882
40 4RYV ZEA 0.01224 0.40136 10.5882
41 2NXE SAM 0.01657 0.40533 11.0236
42 5J75 6GQ 0.002657 0.44051 11.7647
43 3G5D 1N1 0.01903 0.4364 11.7647
44 3L9W AMP 0.01598 0.42213 11.7647
45 5C5H 4YB 0.01916 0.41299 11.7647
46 3K56 IS3 0.01211 0.40614 12.0301
47 5LUN ARG 0.03031 0.40136 12.3077
48 5LUN OGA 0.01225 0.40134 12.3077
49 1NV8 SAM 0.0326 0.40354 12.3239
50 1BC5 SAH 0.02664 0.40143 12.6394
51 2Z3Y F2N 0.03006 0.41934 12.9412
52 4IGQ THR M3L GLN 0.01476 0.40782 12.9412
53 1ZB6 GST 0.03169 0.40419 13.6808
54 5KF6 NAD 0.01387 0.42652 14.1176
55 2AOT SAH 0.01134 0.40963 14.1176
56 1JQD SAH 0.02711 0.40893 14.1176
57 4XUC SAM 0.01747 0.42349 14.2202
58 4XUC 43G 0.01747 0.42349 14.2202
59 4XIZ LPP 0.03348 0.40638 14.7059
60 1ZQ9 SAM 0.01754 0.4041 15.2941
61 2QZ3 XYP XYP XYP 0.02206 0.40251 15.6757
62 5EYP LOC 0.02164 0.40452 15.6923
63 3ACL 3F1 0.005386 0.42549 16.4706
64 5XLY C2E 0.006873 0.42236 16.5414
65 2XCG XCG 0.0173 0.41912 16.6154
66 1DL5 SAH 0.009758 0.42806 17.6471
67 5MBX SP5 0.03348 0.42419 17.6471
68 5MBX FAD 0.03348 0.42419 17.6471
69 2J9D ADP 0.01679 0.40848 17.6471
70 4NS3 NAD 0.01329 0.41009 18.8235
71 2XG5 EC2 0.01527 0.40103 20.6422
72 2XG5 EC5 0.01527 0.40103 20.6422
73 4D79 ATP 0.01923 0.4021 21.1765
74 2P1M IHP 0.006714 0.43493 21.25
75 5MW4 5JU 0.02189 0.4242 23.5294
76 1O9J NAD 0.02161 0.41408 23.5294
77 4GUT FAD 0.0364 0.41717 26.6129
78 1S4M LUM 0.03115 0.40207 27.0588
79 2IID FAD 0.04496 0.41831 29.4118
80 2IID PHE 0.04496 0.41831 29.4118
81 4B0T ADP 0.02216 0.40696 32.9412
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